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ACROSORGANICS-ZINC00056486

 MMsINC code: MMs00003164
Type: Neutral
Formula: C9H8BrNO4
SMILES:   Brc1cc(C(O)=O)c(NCC(O)=O)cc1
InChI:   InChI=1/C9H8BrNO4/c10-5-1-2-7(11-4-8(12)13)6(3-5)9(14)15/h1-3,11H,4H2,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.07 g/mol  logS: -2.23697  SlogP: 1.6438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106611  Sterimol/B1: 2.25308  Sterimol/B2: 2.48964  Sterimol/B3: 2.55329
  Sterimol/B4: 7.29349  Sterimol/L: 13.5097 
 
 Surface and Volume Properties
  Accessible surface: 416.303  Positive charged surface: 194.616  Negative charged surface: 221.687  Volume: 197.375
  Hydrophobic surface: 221.177  Hydrophilic surface: 195.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00003165
ACROSORGANICS-ZINC00056486